MMsINC Database Search


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MMsINC code: MMs01721088

Type: Neutral
Formula: C₂₀H₂₃BrN₂O₂

SMILES:

Brc1ccccc1C(=O)NC(C(C)C)C(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C20H23BrN2O2/c1-12(2)18(23-19(24)15-9-5-6-10-16(15)21)20(25)22-17-11-7-8-13(3)14(17)4/h5-12,18H,1-4H3,(H,22,25)(H,23,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.765 kcal/mol

Physical Properties
Molecular Weight: 403.32 g/mol	logS: -5.98297	SlogP: 4.45904	Reactive groups: 0

Topological Properties
Globularity: 0.0770824	Sterimol/B1: 3.21884	Sterimol/B2: 4.17383	Sterimol/B3: 4.71221
Sterimol/B4: 5.72078	Sterimol/L: 17.6379

Surface and Volume Properties
Accessible surface: 629.633	Positive charged surface: 333.706	Negative charged surface: 295.926	Volume: 354.625
Hydrophobic surface: 563.353	Hydrophilic surface: 66.28

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.